(9aR)-2-methyl-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 676784
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cn(nc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H23N5O2/c1-14-3-5-16(6-4-14)24-11-15(9-20-24)10-22-7-8-23-17(12-22)19(26)21(2)13-18(23)25/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3/t17-/m1/s1
• InChIKey: HEBQBLHLSZBETH-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-2-methyl-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661695
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3582567
• LogD (pH = 7.4): 0.57530093
• Log P: 0.61957455
• 摩尔折射率: 99.2113 cm^3
• 极化性: 38.225574 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -0.21
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3